1-cyclohex-2-en-1-yl-4-nitroimidazole

C9H11N3O2 — CID 10420122

IUPAC1-cyclohex-2-en-1-yl-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(C2C=CCCC2)cn1
InChIInChI=1S/C9H11N3O2/c13-12(14)9-6-11(7-10-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2
InChIKeyKQEKOKDXHKWSIQ-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.07
Rot. Bonds2

About 1-cyclohex-2-en-1-yl-4-nitroimidazole

1-cyclohex-2-en-1-yl-4-nitroimidazole (PubChem CID 10420122) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-4-nitroimidazole.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-4-nitroimidazole
PubChem CID10420122
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-cyclohex-2-en-1-yl-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(C2C=CCCC2)cn1
InChIInChI=1S/C9H11N3O2/c13-12(14)9-6-11(7-10-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2
InChIKeyKQEKOKDXHKWSIQ-UHFFFAOYSA-N
XLogP2.07
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-4-nitroimidazole?
The IUPAC name of 1-cyclohex-2-en-1-yl-4-nitroimidazole (CID 10420122) is 1-cyclohex-2-en-1-yl-4-nitroimidazole.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-4-nitroimidazole?
The canonical SMILES for 1-cyclohex-2-en-1-yl-4-nitroimidazole is O=[N+]([O-])c1cn(C2C=CCCC2)cn1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-4-nitroimidazole?
The InChIKey is KQEKOKDXHKWSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-12(14)9-6-11(7-10-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2.
What are the key properties of 1-cyclohex-2-en-1-yl-4-nitroimidazole?
1-cyclohex-2-en-1-yl-4-nitroimidazole has a molecular weight of 193.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-4-nitroimidazole is sourced from PubChem (CID 10420122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).